Navigation

HEAS Data Platform · Materials Science Database

Y4TmN5

Alexandria ALEX

Alex-ID: agm006089019 · Space group: I4/m (#87)

Basic Information

Formula
Y4TmN5
Alex-ID
agm006089019
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
146.90
ų
Cell a
4.8985
Å
Cell b
5.9989
Å
Cell c
5.9989
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TmN5
Y
4.00 · 40.0%
Tm
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.9044
eV/atom
Corrected total energy
-89.1305
eV
Raw total energy
-89.1305
eV

Electronic Structure

Indirect band gap
0.1515
eV
Direct band gap
0.5860
eV
DOS at Fermi level
0.3162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TmN YN

Computed at

2023-10-17 18:07:33

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089019).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006089019
data_agm006089019
_cell_length_a     4.89854
_cell_length_b     5.99887
_cell_length_c     5.99887
_cell_angle_alpha  80.40404
_cell_angle_beta   65.90266
_cell_angle_gamma  65.90265
_cell_volume       146.89533
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.40099 0.39969 0.80077 1.00000
  Y2 Y 0.80069 0.80077 0.60031 1.00000
  Y3 Y 0.20176 0.19923 0.39969 1.00000
  Y4 Y 0.60145 0.60031 0.19923 1.00000
  Tm1 Tm 0.00127 0.00000 0.00000 1.00000
  N1 N 0.90216 0.39555 0.80181 1.00000
  N2 N 0.29771 0.80181 0.60445 1.00000
  N3 N 0.70398 0.19819 0.39555 1.00000
  N4 N 0.09952 0.60445 0.19819 1.00000
  N5 N 0.50076 0.00000 0.00000 1.00000
Get direct link